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MFCD00447548 molecular structure
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1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine

ChemBase ID: 91405
Molecular Formular: C12H21N3
Molecular Mass: 207.31524
Monoisotopic Mass: 207.17354769
SMILES and InChIs

SMILES:
N1(CCCCC1)CCc1c([nH]nc1C)C
Canonical SMILES:
Cc1[nH]nc(c1CCN1CCCCC1)C
InChI:
InChI=1S/C12H21N3/c1-10-12(11(2)14-13-10)6-9-15-7-4-3-5-8-15/h3-9H2,1-2H3,(H,13,14)
InChIKey:
VVTKZQIXCMSBLM-UHFFFAOYSA-N

Cite this record

CBID:91405 http://www.chembase.cn/molecule-91405.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine
IUPAC Traditional name
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine
Synonyms
3,5-Dimethyl-4-(2-piperidin-1-ylethyl)-1H-pyrazole
MDL Number
MFCD00447548
PubChem SID
162078104
PubChem CID
3260653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7088 external link Add to cart Please log in.
Data Source Data ID
PubChem 3260653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.278587  H Acceptors
H Donor LogD (pH = 5.5) -1.5736543 
LogD (pH = 7.4) -0.04478783  Log P 1.6887854 
Molar Refractivity 64.9263 cm3 Polarizability 24.27332 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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